5XYZ
The structure of human BTK kinase domain in complex with a covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-22 |
| Detector | RIGAKU |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.590, 53.600, 101.635 |
| Unit cell angles | 90.00, 100.04, 90.00 |
Refinement procedure
| Resolution | 47.158 - 2.640 |
| R-factor | 0.26794 |
| Rwork | 0.265 |
| R-free | 0.32600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vgo |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.537 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.930 |
| High resolution limit [Å] | 2.640 | 2.640 |
| Number of reflections | 18634 | |
| <I/σ(I)> | 4.4 | |
| Completeness [%] | 99.3 | |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1M LiSO4, 0.1M citric acid pH 5.5, 6% PEG 10000 |
